2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C13H20N2O5S — CID 139516852

IUPAC2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1(C)CC(=O)N(CCNC(=O)CSCC(=O)O)C(=O)C1
InChIInChI=1S/C13H20N2O5S/c1-13(2)5-10(17)15(11(18)6-13)4-3-14-9(16)7-21-8-12(19)20/h3-8H2,1-2H3,(H,14,16)(H,19,20)
InChIKeyPDIXMEHEIAVFPY-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.10
Rot. Bonds7

About 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 139516852) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID139516852
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1(C)CC(=O)N(CCNC(=O)CSCC(=O)O)C(=O)C1
InChIInChI=1S/C13H20N2O5S/c1-13(2)5-10(17)15(11(18)6-13)4-3-14-9(16)7-21-8-12(19)20/h3-8H2,1-2H3,(H,14,16)(H,19,20)
InChIKeyPDIXMEHEIAVFPY-UHFFFAOYSA-N
XLogP0.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 139516852) is 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is CC1(C)CC(=O)N(CCNC(=O)CSCC(=O)O)C(=O)C1.
What is the InChIKey of 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PDIXMEHEIAVFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2)5-10(17)15(11(18)6-13)4-3-14-9(16)7-21-8-12(19)20/h3-8H2,1-2H3,(H,14,16)(H,19,20).
What are the key properties of 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 316.38 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 139516852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).